GENERAL INFO

Title: 000216740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -964.485765840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7669 -0.0632 0.4714 0.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0027 -141.9544 -140.7369 -0.0601 0.6210 -0.4488

JOB |

Energies

Energy Value Units
SCF Done: -964.485622772 Eh
Zero-point correction 0.469011 Eh
Thermal correction to Energy 0.491585 Eh
Thermal correction to Enthalpy 0.492529 Eh
Thermal correction to Gibbs Free Energy 0.414161 Eh
Sum of electronic and zero-point Energies -964.016612 Eh
Sum of electronic and thermal Energies -963.994038 Eh
Sum of electronic and thermal Enthalpies -963.993093 Eh
Sum of electronic and thermal Free Energies -964.071462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8146 -0.1536 0.3578 0.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4135 -141.4525 -141.0739 -0.1870 0.4262 -0.8174

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